(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1,3-benzodioxole-5-carboxylate

C17H11BrN2O5 — CID 2469055

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1,3-benzodioxole-5-carboxylate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H11BrN2O5/c18-11-2-4-15-19-12(6-16(21)20(15)7-11)8-23-17(22)10-1-3-13-14(5-10)25-9-24-13/h1-7H,8-9H2
InChIKeyWEXWSVKNBRASNQ-UHFFFAOYSA-N
MW403.19 g/mol
LogP2.54
Rot. Bonds3

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1,3-benzodioxole-5-carboxylate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1,3-benzodioxole-5-carboxylate (PubChem CID 2469055) has the molecular formula C17H11BrN2O5 and a molecular weight of 403.19 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1,3-benzodioxole-5-carboxylate
PubChem CID2469055
Molecular FormulaC17H11BrN2O5
Molecular Weight403.19 g/mol
Exact Mass401.99
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1,3-benzodioxole-5-carboxylate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H11BrN2O5/c18-11-2-4-15-19-12(6-16(21)20(15)7-11)8-23-17(22)10-1-3-13-14(5-10)25-9-24-13/h1-7H,8-9H2
InChIKeyWEXWSVKNBRASNQ-UHFFFAOYSA-N
XLogP2.54
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.19
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1,3-benzodioxole-5-carboxylate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1,3-benzodioxole-5-carboxylate (CID 2469055) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1,3-benzodioxole-5-carboxylate is O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccc2c(c1)OCO2.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1,3-benzodioxole-5-carboxylate?
The InChIKey is WEXWSVKNBRASNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O5/c18-11-2-4-15-19-12(6-16(21)20(15)7-11)8-23-17(22)10-1-3-13-14(5-10)25-9-24-13/h1-7H,8-9H2.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1,3-benzodioxole-5-carboxylate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1,3-benzodioxole-5-carboxylate has a molecular weight of 403.19 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2469055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).